REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2du1_1_B DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.628 176.600 0.047 0.000 0.988 1 K CA 0.000 56.308 56.287 0.035 0.000 0.838 1 K CB 0.000 32.517 32.500 0.028 0.000 1.064 2 T N 0.027 114.610 114.554 0.048 0.000 2.821 2 T HA 0.687 5.037 4.350 0.000 0.000 0.306 2 T C 0.547 175.286 174.700 0.064 0.000 1.313 2 T CA -0.135 62.004 62.100 0.065 0.000 1.012 2 T CB 0.809 69.724 68.868 0.078 0.000 1.298 2 T HN 1.500 nan 8.240 nan 0.000 0.502 3 I N -0.633 119.994 120.570 0.095 0.000 3.437 3 I HA 0.730 4.900 4.170 0.000 0.000 0.274 3 I C 0.178 176.331 176.117 0.060 0.000 1.215 3 I CA -0.211 61.152 61.300 0.104 0.000 1.215 3 I CB 0.678 38.779 38.000 0.167 0.000 1.441 3 I HN 0.715 nan 8.210 nan 0.000 0.677 4 S N 1.459 117.185 115.700 0.044 0.000 2.675 4 S HA 0.577 5.047 4.470 0.000 0.000 0.297 4 S C -1.198 173.366 174.600 -0.060 0.000 1.035 4 S CA -0.744 57.408 58.200 -0.079 0.000 0.852 4 S CB 0.570 63.723 63.200 -0.078 0.000 1.051 4 S HN 1.059 nan 8.310 nan 0.000 0.451 5 F N 1.984 121.801 119.950 -0.222 0.000 2.693 5 F HA 0.779 5.306 4.527 0.000 0.000 0.309 5 F C -1.078 174.462 175.800 -0.433 0.000 1.129 5 F CA -0.797 56.961 58.000 -0.404 0.000 0.948 5 F CB 1.256 39.867 39.000 -0.647 0.000 1.315 5 F HN 0.612 nan 8.300 nan 0.000 0.447 6 N N 1.343 119.896 118.700 -0.245 0.000 2.406 6 N HA 0.417 5.157 4.740 0.000 0.000 0.283 6 N C -2.508 172.770 175.510 -0.385 0.000 1.074 6 N CA -0.318 52.596 53.050 -0.227 0.000 0.916 6 N CB 1.917 40.322 38.487 -0.137 0.000 1.639 6 N HN 0.620 nan 8.380 nan 0.000 0.485 7 F N 2.567 122.511 119.950 -0.011 0.000 2.434 7 F HA 0.442 4.969 4.527 0.000 0.000 0.355 7 F C 1.401 177.067 175.800 -0.224 0.000 1.115 7 F CA -0.823 57.063 58.000 -0.189 0.000 1.010 7 F CB 1.392 40.181 39.000 -0.351 0.000 1.234 7 F HN 0.392 nan 8.300 nan 0.000 0.439 8 N N 2.058 120.733 118.700 -0.042 0.000 2.446 8 N HA -0.044 4.696 4.740 0.000 0.000 0.179 8 N C 0.158 175.612 175.510 -0.092 0.000 1.054 8 N CA 0.463 53.493 53.050 -0.033 0.000 0.905 8 N CB 0.352 38.834 38.487 -0.008 0.000 0.973 8 N HN 0.786 nan 8.380 nan 0.000 0.448 9 Q N -1.448 118.211 119.800 -0.236 0.000 2.738 9 Q HA 0.390 4.730 4.340 0.000 0.000 0.301 9 Q C -1.794 173.857 176.000 -0.581 0.000 0.901 9 Q CA -0.807 54.833 55.803 -0.272 0.000 0.756 9 Q CB 0.782 29.517 28.738 -0.005 0.000 1.463 9 Q HN -0.166 nan 8.270 nan 0.000 0.432 10 F N 0.309 120.277 119.950 0.031 0.000 2.508 10 F HA 0.515 5.042 4.527 0.000 0.000 0.325 10 F C -0.309 175.543 175.800 0.087 0.000 1.090 10 F CA -0.498 57.472 58.000 -0.049 0.000 0.945 10 F CB 1.970 40.936 39.000 -0.056 0.000 1.156 10 F HN 0.484 nan 8.300 nan 0.000 0.463 11 H N 0.614 119.819 119.070 0.225 0.000 2.472 11 H HA 0.298 4.854 4.556 0.000 0.000 0.338 11 H C -0.588 174.813 175.328 0.122 0.000 1.133 11 H CA -1.248 54.887 56.048 0.145 0.000 1.216 11 H CB 1.485 31.319 29.762 0.120 0.000 1.497 11 H HN 0.508 nan 8.280 nan 0.000 0.500 12 Q N 1.304 121.233 119.800 0.215 0.000 2.304 12 Q HA 0.051 4.391 4.340 0.000 0.000 0.301 12 Q C 0.427 176.496 176.000 0.115 0.000 1.063 12 Q CA 1.238 57.117 55.803 0.126 0.000 0.947 12 Q CB -0.012 28.777 28.738 0.084 0.000 1.201 12 Q HN 0.967 nan 8.270 nan 0.000 0.389 13 N N 1.990 120.737 118.700 0.079 0.000 2.708 13 N HA -0.165 4.575 4.740 0.000 0.000 0.255 13 N C -0.727 174.835 175.510 0.086 0.000 1.046 13 N CA 0.747 53.834 53.050 0.063 0.000 0.715 13 N CB -1.539 36.978 38.487 0.051 0.000 0.895 13 N HN 0.568 nan 8.380 nan 0.000 0.545 14 E N 0.171 120.427 120.200 0.093 0.000 2.328 14 E HA 0.035 4.385 4.350 0.000 0.000 0.265 14 E C 1.219 177.862 176.600 0.072 0.000 1.057 14 E CA -0.307 56.161 56.400 0.113 0.000 0.916 14 E CB 1.084 30.846 29.700 0.104 0.000 0.993 14 E HN 0.656 nan 8.360 nan 0.000 0.446 15 E N 3.152 123.399 120.200 0.078 0.000 2.204 15 E HA -0.183 4.167 4.350 0.000 0.000 0.195 15 E C 0.773 177.373 176.600 -0.000 0.000 0.990 15 E CA 0.920 57.340 56.400 0.032 0.000 0.821 15 E CB 0.456 30.177 29.700 0.036 0.000 0.750 15 E HN 0.434 nan 8.360 nan 0.000 0.477 16 Q N -0.371 119.460 119.800 0.052 0.000 2.389 16 Q HA 0.114 4.454 4.340 0.000 0.000 0.204 16 Q C 0.720 176.693 176.000 -0.044 0.000 0.944 16 Q CA 0.337 56.151 55.803 0.019 0.000 0.908 16 Q CB 0.532 29.449 28.738 0.298 0.000 1.002 16 Q HN 0.271 nan 8.270 nan 0.000 0.493 17 L N 0.587 121.804 121.223 -0.009 0.000 2.330 17 L HA 0.409 4.749 4.340 0.000 0.000 0.271 17 L C 0.011 176.851 176.870 -0.049 0.000 1.013 17 L CA -0.598 54.224 54.840 -0.030 0.000 0.816 17 L CB 1.649 43.682 42.059 -0.043 0.000 1.287 17 L HN -0.279 nan 8.230 nan 0.000 0.435 18 K N 3.214 123.587 120.400 -0.046 0.000 2.449 18 K HA 0.438 4.758 4.320 0.000 0.000 0.257 18 K C -1.301 175.281 176.600 -0.030 0.000 0.989 18 K CA -0.733 55.527 56.287 -0.045 0.000 0.916 18 K CB 1.277 33.745 32.500 -0.054 0.000 1.136 18 K HN 0.263 nan 8.250 nan 0.000 0.439 19 L N 3.274 124.477 121.223 -0.033 0.000 2.312 19 L HA 0.355 4.695 4.340 0.000 0.000 0.281 19 L C 0.225 177.081 176.870 -0.024 0.000 1.070 19 L CA -0.028 54.792 54.840 -0.034 0.000 0.805 19 L CB 1.054 43.088 42.059 -0.042 0.000 1.174 19 L HN 0.581 nan 8.230 nan 0.000 0.434 20 Q N 2.969 122.758 119.800 -0.018 0.000 2.394 20 Q HA 0.566 4.906 4.340 0.000 0.000 0.273 20 Q C -0.263 175.727 176.000 -0.017 0.000 1.089 20 Q CA -0.885 54.908 55.803 -0.016 0.000 0.812 20 Q CB 2.910 31.643 28.738 -0.009 0.000 1.353 20 Q HN 0.417 nan 8.270 nan 0.000 0.438 21 R N 0.683 121.172 120.500 -0.018 0.000 3.835 21 R HA -0.226 4.114 4.340 0.000 0.000 0.455 21 R C 0.328 176.619 176.300 -0.014 0.000 0.241 21 R CA 1.734 57.823 56.100 -0.018 0.000 1.439 21 R CB -1.551 28.737 30.300 -0.021 0.000 0.987 21 R HN 0.842 nan 8.270 nan 0.000 0.570 22 D N 1.609 122.003 120.400 -0.011 0.000 2.378 22 D HA 0.189 4.829 4.640 0.000 0.000 0.227 22 D C 0.380 176.675 176.300 -0.007 0.000 1.012 22 D CA 1.041 55.040 54.000 -0.003 0.000 0.905 22 D CB -0.192 40.613 40.800 0.008 0.000 0.895 22 D HN 0.573 nan 8.370 nan 0.000 0.532 23 A N 0.468 123.277 122.820 -0.019 0.000 2.520 23 A HA 0.565 4.885 4.320 0.000 0.000 0.245 23 A C 0.789 178.349 177.584 -0.040 0.000 1.072 23 A CA 0.319 52.333 52.037 -0.037 0.000 0.761 23 A CB 0.052 19.022 19.000 -0.049 0.000 1.004 23 A HN 0.273 nan 8.150 nan 0.000 0.499 24 R N 1.629 122.099 120.500 -0.050 0.000 2.734 24 R HA 0.741 5.081 4.340 0.000 0.000 0.271 24 R C -1.224 175.042 176.300 -0.057 0.000 1.021 24 R CA -0.446 55.631 56.100 -0.039 0.000 0.893 24 R CB 0.822 31.115 30.300 -0.012 0.000 1.244 24 R HN 0.825 nan 8.270 nan 0.000 0.464 25 I N 2.393 122.945 120.570 -0.030 0.000 2.378 25 I HA 0.374 4.544 4.170 0.000 0.000 0.291 25 I C 0.944 177.079 176.117 0.030 0.000 0.992 25 I CA -0.870 60.424 61.300 -0.009 0.000 1.154 25 I CB 2.029 40.046 38.000 0.029 0.000 1.315 25 I HN 0.925 nan 8.210 nan 0.000 0.448 26 S N 3.298 119.022 115.700 0.040 0.000 2.608 26 S HA 0.099 4.569 4.470 0.000 0.000 0.261 26 S C 1.288 175.928 174.600 0.067 0.000 1.314 26 S CA -0.142 58.087 58.200 0.048 0.000 0.992 26 S CB 1.343 64.571 63.200 0.047 0.000 0.935 26 S HN 0.741 nan 8.310 nan 0.000 0.564 27 S N 0.849 116.582 115.700 0.055 0.000 2.419 27 S HA -0.171 4.299 4.470 0.000 0.000 0.233 27 S C 1.225 175.865 174.600 0.067 0.000 1.016 27 S CA 0.898 59.132 58.200 0.056 0.000 0.974 27 S CB -0.934 62.291 63.200 0.042 0.000 0.786 27 S HN 0.919 nan 8.310 nan 0.000 0.492 28 N N 0.672 119.414 118.700 0.070 0.000 2.327 28 N HA 0.232 4.972 4.740 0.000 0.000 0.231 28 N C 0.656 176.230 175.510 0.106 0.000 1.130 28 N CA 0.760 53.855 53.050 0.076 0.000 0.845 28 N CB -0.119 38.405 38.487 0.061 0.000 1.073 28 N HN 0.622 nan 8.380 nan 0.000 0.496 29 S N -1.480 114.303 115.700 0.137 0.000 2.931 29 S HA -0.172 4.298 4.470 0.000 0.000 0.271 29 S C 0.167 174.917 174.600 0.250 0.000 1.309 29 S CA 0.859 59.177 58.200 0.197 0.000 1.181 29 S CB -2.508 nan 63.200 nan 0.000 1.435 29 S HN 0.963 nan 8.310 nan 0.000 0.670 30 V N -0.744 119.279 119.914 0.181 0.000 2.612 30 V HA 0.918 5.038 4.120 0.000 0.000 0.301 30 V C 0.252 176.381 176.094 0.059 0.000 1.046 30 V CA -1.006 61.400 62.300 0.176 0.000 0.946 30 V CB 1.723 33.610 31.823 0.106 0.000 1.003 30 V HN 1.174 nan 8.190 nan 0.000 0.459 31 L N 4.272 125.441 121.223 -0.090 0.000 2.268 31 L HA 0.498 4.839 4.340 0.000 0.000 0.289 31 L C 0.235 176.988 176.870 -0.195 0.000 1.064 31 L CA 0.303 54.940 54.840 -0.338 0.000 0.824 31 L CB 0.168 41.700 42.059 -0.878 0.000 1.202 31 L HN 0.846 nan 8.230 nan 0.000 0.433 32 E N 5.927 126.061 120.200 -0.111 0.000 2.001 32 E HA 0.128 4.478 4.350 0.000 0.000 0.279 32 E C 0.765 177.336 176.600 -0.050 0.000 1.045 32 E CA -0.196 56.174 56.400 -0.050 0.000 0.833 32 E CB 1.021 30.715 29.700 -0.011 0.000 1.077 32 E HN 0.720 nan 8.360 nan 0.000 0.397 33 L N 1.759 122.956 121.223 -0.042 0.000 2.056 33 L HA -0.087 4.253 4.340 0.000 0.000 0.207 33 L C 1.397 178.279 176.870 0.020 0.000 1.078 33 L CA 1.094 55.916 54.840 -0.031 0.000 0.749 33 L CB -0.494 41.542 42.059 -0.039 0.000 0.901 33 L HN 0.479 nan 8.230 nan 0.000 0.433 34 T N -2.667 111.941 114.554 0.090 0.000 2.945 34 T HA 0.268 4.618 4.350 0.000 0.000 0.286 34 T C -0.255 174.499 174.700 0.089 0.000 1.025 34 T CA -0.939 61.230 62.100 0.115 0.000 1.039 34 T CB 2.194 71.212 68.868 0.250 0.000 1.068 34 T HN -0.047 nan 8.240 nan 0.000 0.497 35 K N 0.860 121.308 120.400 0.079 0.000 2.484 35 K HA 0.300 4.620 4.320 0.000 0.000 0.280 35 K C -0.960 175.688 176.600 0.080 0.000 1.013 35 K CA -0.366 55.962 56.287 0.070 0.000 1.029 35 K CB 0.182 32.723 32.500 0.069 0.000 0.902 35 K HN 0.526 nan 8.250 nan 0.000 0.481 36 V N 6.443 126.394 119.914 0.062 0.000 2.488 36 V HA 0.332 4.452 4.120 0.000 0.000 0.293 36 V C -1.126 174.999 176.094 0.053 0.000 1.027 36 V CA -0.693 61.643 62.300 0.059 0.000 0.862 36 V CB 1.588 33.434 31.823 0.039 0.000 1.008 36 V HN 0.557 nan 8.190 nan 0.000 0.428 37 V N 3.523 123.474 119.914 0.062 0.000 2.398 37 V HA 0.613 4.733 4.120 0.000 0.000 0.286 37 V C 0.365 176.489 176.094 0.050 0.000 1.026 37 V CA 0.132 62.464 62.300 0.054 0.000 0.868 37 V CB 0.698 32.556 31.823 0.058 0.000 0.982 37 V HN 1.067 nan 8.190 nan 0.000 0.443 38 N N 3.797 122.521 118.700 0.039 0.000 2.725 38 N HA -0.188 4.552 4.740 0.000 0.000 0.251 38 N C 1.094 176.625 175.510 0.035 0.000 1.031 38 N CA 0.614 53.685 53.050 0.035 0.000 0.720 38 N CB -1.136 37.373 38.487 0.035 0.000 0.930 38 N HN 1.901 nan 8.380 nan 0.000 0.543 39 G N -2.048 106.771 108.800 0.031 0.000 2.168 39 G HA2 -0.322 3.638 3.960 0.000 0.000 0.263 39 G HA3 -0.322 3.638 3.960 0.000 0.000 0.263 39 G C 0.054 174.967 174.900 0.021 0.000 0.977 39 G CA 0.513 45.626 45.100 0.021 0.000 0.659 39 G HN 0.464 nan 8.290 nan 0.000 0.533 40 V N 2.046 121.988 119.914 0.046 0.000 2.487 40 V HA 0.590 4.710 4.120 0.000 0.000 0.298 40 V C -1.812 174.337 176.094 0.091 0.000 1.028 40 V CA -1.788 60.557 62.300 0.074 0.000 0.860 40 V CB 2.281 34.187 31.823 0.139 0.000 0.991 40 V HN 0.168 nan 8.190 nan 0.000 0.427 41 P HA 0.291 nan 4.420 nan 0.000 0.279 41 P C -0.403 177.013 177.300 0.192 0.000 1.239 41 P CA 0.035 63.198 63.100 0.106 0.000 0.789 41 P CB 1.367 33.094 31.700 0.045 0.000 0.933 42 T N 0.077 114.749 114.554 0.196 0.000 2.950 42 T HA 0.587 4.938 4.350 0.000 0.000 0.288 42 T C 0.205 175.117 174.700 0.353 0.000 1.035 42 T CA -0.731 61.531 62.100 0.269 0.000 1.028 42 T CB 0.905 69.926 68.868 0.256 0.000 1.109 42 T HN 0.504 nan 8.240 nan 0.000 0.514 43 W N 1.699 123.038 121.300 0.064 0.000 1.916 43 W HA 0.453 5.113 4.660 0.000 0.000 0.403 43 W C 0.434 176.970 176.519 0.028 0.000 1.711 43 W CA -1.121 56.252 57.345 0.047 0.000 1.879 43 W CB -1.491 27.985 29.460 0.026 0.000 1.359 43 W HN 0.888 nan 8.180 nan 0.000 0.718 44 N N -0.310 118.238 118.700 -0.252 0.000 2.725 44 N HA -0.239 4.501 4.740 0.000 0.000 0.249 44 N C -1.163 174.250 175.510 -0.161 0.000 1.103 44 N CA 1.242 54.040 53.050 -0.421 0.000 0.707 44 N CB -1.342 36.649 38.487 -0.827 0.000 1.043 44 N HN 0.660 nan 8.380 nan 0.000 0.553 45 S N -0.895 114.780 115.700 -0.041 0.000 2.503 45 S HA 0.827 5.297 4.470 0.000 0.000 0.301 45 S C -0.689 173.910 174.600 -0.003 0.000 1.087 45 S CA 0.078 58.279 58.200 0.001 0.000 1.042 45 S CB 1.484 64.724 63.200 0.067 0.000 1.043 45 S HN 0.242 nan 8.310 nan 0.000 0.489 46 T N 2.319 116.865 114.554 -0.013 0.000 2.956 46 T HA 0.756 5.106 4.350 0.000 0.000 0.312 46 T C -0.462 174.228 174.700 -0.018 0.000 1.151 46 T CA -0.669 61.419 62.100 -0.021 0.000 1.024 46 T CB 1.635 70.483 68.868 -0.034 0.000 1.140 46 T HN 0.952 nan 8.240 nan 0.000 0.473 47 G N 1.681 110.468 108.800 -0.021 0.000 2.703 47 G HA2 0.711 4.671 3.960 0.000 0.000 0.294 47 G HA3 0.711 4.671 3.960 0.000 0.000 0.294 47 G C -1.827 173.065 174.900 -0.014 0.000 1.451 47 G CA -0.942 44.147 45.100 -0.018 0.000 0.869 47 G HN 0.673 nan 8.290 nan 0.000 0.516 48 R N -0.573 119.927 120.500 0.000 0.000 2.836 48 R HA 0.866 5.206 4.340 0.000 0.000 0.269 48 R C -0.894 175.425 176.300 0.033 0.000 1.010 48 R CA -0.935 55.191 56.100 0.044 0.000 0.930 48 R CB 2.564 32.910 30.300 0.076 0.000 1.218 48 R HN 0.924 nan 8.270 nan 0.000 0.473 49 A N 2.127 124.986 122.820 0.066 0.000 2.414 49 A HA 0.557 4.877 4.320 0.000 0.000 0.286 49 A C -1.359 176.262 177.584 0.062 0.000 1.073 49 A CA -0.671 51.385 52.037 0.031 0.000 0.727 49 A CB 1.022 20.005 19.000 -0.027 0.000 1.215 49 A HN 0.342 nan 8.150 nan 0.000 0.430 50 L N 1.676 122.929 121.223 0.051 0.000 2.333 50 L HA 0.420 4.760 4.340 0.000 0.000 0.269 50 L C -0.358 176.585 176.870 0.121 0.000 1.010 50 L CA -0.637 54.228 54.840 0.042 0.000 0.818 50 L CB 1.356 43.402 42.059 -0.021 0.000 1.306 50 L HN 0.816 nan 8.230 nan 0.000 0.430 51 Y N 1.260 121.579 120.300 0.032 0.000 2.465 51 Y HA 0.229 4.779 4.550 0.000 0.000 0.331 51 Y C 1.244 177.068 175.900 -0.127 0.000 1.102 51 Y CA 0.079 58.112 58.100 -0.111 0.000 1.358 51 Y CB 1.375 39.630 38.460 -0.341 0.000 1.213 51 Y HN 0.774 nan 8.280 nan 0.000 0.525 52 A N 5.873 128.320 122.820 -0.623 0.000 1.927 52 A HA -0.177 4.143 4.320 0.000 0.000 0.220 52 A C 0.960 178.257 177.584 -0.477 0.000 1.185 52 A CA 1.474 53.219 52.037 -0.486 0.000 0.639 52 A CB -0.503 18.241 19.000 -0.427 0.000 0.820 52 A HN 0.739 nan 8.150 nan 0.000 0.451 53 K N 0.286 120.225 120.400 -0.768 0.000 2.110 53 K HA 0.418 4.738 4.320 0.000 0.000 0.263 53 K C -2.748 173.813 176.600 -0.065 0.000 0.975 53 K CA -2.167 53.925 56.287 -0.325 0.000 0.895 53 K CB 0.960 33.324 32.500 -0.225 0.000 1.060 53 K HN 0.171 nan 8.250 nan 0.000 0.448 54 P HA 0.087 nan 4.420 nan 0.000 0.281 54 P C -0.819 176.514 177.300 0.054 0.000 1.249 54 P CA -0.543 62.560 63.100 0.004 0.000 0.810 54 P CB 1.173 32.856 31.700 -0.027 0.000 1.008 55 V N -0.408 119.531 119.914 0.042 0.000 2.680 55 V HA 0.450 4.570 4.120 0.000 0.000 0.309 55 V C -0.407 175.721 176.094 0.056 0.000 1.052 55 V CA -0.955 61.386 62.300 0.069 0.000 0.908 55 V CB 1.751 33.611 31.823 0.061 0.000 1.001 55 V HN 0.495 nan 8.190 nan 0.000 0.431 56 Q N 2.078 121.921 119.800 0.072 0.000 2.349 56 Q HA 0.408 4.748 4.340 0.000 0.000 0.254 56 Q C 0.651 176.727 176.000 0.127 0.000 0.980 56 Q CA -0.222 55.612 55.803 0.051 0.000 0.924 56 Q CB 1.805 30.556 28.738 0.021 0.000 1.209 56 Q HN 1.043 nan 8.270 nan 0.000 0.445 57 V N 2.730 122.748 119.914 0.173 0.000 3.235 57 V HA 0.231 4.351 4.120 0.000 0.000 0.259 57 V C 0.253 176.620 176.094 0.455 0.000 1.133 57 V CA 0.073 62.561 62.300 0.313 0.000 1.128 57 V CB -0.620 31.401 31.823 0.330 0.000 0.757 57 V HN 0.692 nan 8.190 nan 0.000 0.469 58 W N -0.817 120.544 121.300 0.102 0.000 3.153 58 W HA 0.665 5.325 4.660 0.000 0.000 0.316 58 W C -2.534 174.027 176.519 0.070 0.000 1.255 58 W CA -1.132 56.269 57.345 0.094 0.000 1.192 58 W CB 1.291 30.808 29.460 0.097 0.000 1.400 58 W HN 0.010 nan 8.180 nan 0.000 0.568 59 D N 1.005 121.502 120.400 0.162 0.000 2.481 59 D HA 0.308 4.948 4.640 0.000 0.000 0.246 59 D C 1.204 177.538 176.300 0.057 0.000 1.109 59 D CA -0.179 53.795 54.000 -0.043 0.000 0.845 59 D CB 2.136 42.954 40.800 0.031 0.000 1.160 59 D HN 0.363 nan 8.370 nan 0.000 0.534 60 S N 1.713 117.308 115.700 -0.176 0.000 2.419 60 S HA -0.170 4.300 4.470 0.000 0.000 0.233 60 S C 1.687 176.340 174.600 0.089 0.000 1.016 60 S CA 1.199 59.420 58.200 0.035 0.000 0.974 60 S CB -0.322 62.816 63.200 -0.104 0.000 0.786 60 S HN 0.484 nan 8.310 nan 0.000 0.492 61 T N 2.453 117.027 114.554 0.032 0.000 2.708 61 T HA -0.076 4.275 4.350 0.000 0.000 0.266 61 T C 2.194 176.934 174.700 0.067 0.000 1.037 61 T CA 2.087 64.212 62.100 0.040 0.000 1.146 61 T CB -0.762 68.116 68.868 0.017 0.000 0.865 61 T HN 0.873 nan 8.240 nan 0.000 0.435 62 T N -1.887 112.717 114.554 0.084 0.000 3.037 62 T HA 0.403 4.753 4.350 0.000 0.000 0.251 62 T C 1.863 176.637 174.700 0.124 0.000 1.079 62 T CA 0.942 63.096 62.100 0.090 0.000 1.067 62 T CB 0.079 68.996 68.868 0.081 0.000 0.948 62 T HN 0.512 nan 8.240 nan 0.000 0.496 63 G N 1.744 110.658 108.800 0.190 0.000 2.184 63 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 63 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 63 G C -0.049 174.985 174.900 0.222 0.000 0.975 63 G CA 0.057 45.295 45.100 0.230 0.000 0.642 63 G HN 0.689 nan 8.290 nan 0.000 0.536 64 N N -0.069 118.753 118.700 0.203 0.000 2.492 64 N HA 0.391 5.131 4.740 0.000 0.000 0.262 64 N C -0.078 175.592 175.510 0.266 0.000 1.202 64 N CA 0.395 53.555 53.050 0.183 0.000 0.926 64 N CB 2.041 40.612 38.487 0.140 0.000 1.078 64 N HN 0.312 nan 8.380 nan 0.000 0.454 65 V N 1.750 121.801 119.914 0.228 0.000 2.667 65 V HA 0.730 4.850 4.120 0.000 0.000 0.308 65 V C -0.218 176.040 176.094 0.273 0.000 1.048 65 V CA -0.548 61.928 62.300 0.293 0.000 0.928 65 V CB 1.372 33.327 31.823 0.219 0.000 1.004 65 V HN 0.736 nan 8.190 nan 0.000 0.444 66 A N 4.430 127.453 122.820 0.337 0.000 2.304 66 A HA 0.763 5.083 4.320 0.000 0.000 0.271 66 A C 0.264 178.078 177.584 0.383 0.000 1.091 66 A CA -0.212 52.016 52.037 0.319 0.000 0.812 66 A CB 0.699 19.902 19.000 0.337 0.000 1.056 66 A HN 0.996 nan 8.150 nan 0.000 0.489 67 S N -0.416 115.443 115.700 0.264 0.000 2.537 67 S HA 0.832 5.302 4.470 0.000 0.000 0.301 67 S C -0.898 173.831 174.600 0.215 0.000 1.092 67 S CA -0.275 58.016 58.200 0.152 0.000 1.048 67 S CB 0.839 64.039 63.200 -0.001 0.000 1.053 67 S HN 0.856 nan 8.310 nan 0.000 0.501 68 F N -0.312 119.678 119.950 0.066 0.000 2.686 68 F HA 0.774 5.301 4.527 0.000 0.000 0.311 68 F C -0.948 174.742 175.800 -0.184 0.000 1.128 68 F CA -0.927 56.991 58.000 -0.137 0.000 0.946 68 F CB 1.289 40.171 39.000 -0.196 0.000 1.336 68 F HN 0.500 nan 8.300 nan 0.000 0.457 69 E N 0.650 120.785 120.200 -0.108 0.000 2.292 69 E HA 0.545 4.895 4.350 0.000 0.000 0.272 69 E C -1.892 174.593 176.600 -0.192 0.000 0.881 69 E CA -0.692 55.622 56.400 -0.143 0.000 0.754 69 E CB 2.494 32.093 29.700 -0.169 0.000 1.201 69 E HN 0.905 nan 8.360 nan 0.000 0.425 70 T N 3.251 117.772 114.554 -0.055 0.000 2.952 70 T HA 0.553 4.903 4.350 0.000 0.000 0.305 70 T C -1.408 173.362 174.700 0.116 0.000 1.064 70 T CA -0.572 61.572 62.100 0.072 0.000 1.008 70 T CB 0.828 69.844 68.868 0.246 0.000 1.078 70 T HN 0.451 nan 8.240 nan 0.000 0.459 71 R N 2.884 123.523 120.500 0.232 0.000 2.686 71 R HA 0.825 5.165 4.340 0.000 0.000 0.286 71 R C -1.231 175.333 176.300 0.441 0.000 0.969 71 R CA -0.784 55.396 56.100 0.132 0.000 0.898 71 R CB 1.746 32.067 30.300 0.034 0.000 1.183 71 R HN 0.648 nan 8.270 nan 0.000 0.456 72 F N -2.170 117.912 119.950 0.219 0.000 2.713 72 F HA 0.627 5.155 4.527 0.000 0.000 0.311 72 F C -1.164 174.684 175.800 0.081 0.000 1.141 72 F CA -0.994 57.161 58.000 0.259 0.000 0.939 72 F CB 1.732 40.946 39.000 0.357 0.000 1.325 72 F HN 0.219 nan 8.300 nan 0.000 0.453 73 S N 1.389 117.274 115.700 0.307 0.000 2.513 73 S HA 0.842 5.312 4.470 0.000 0.000 0.299 73 S C -1.282 173.427 174.600 0.182 0.000 1.087 73 S CA -0.601 57.633 58.200 0.057 0.000 1.012 73 S CB 1.504 64.706 63.200 0.002 0.000 1.044 73 S HN 0.718 nan 8.310 nan 0.000 0.485 74 F N -0.171 119.799 119.950 0.033 0.000 2.675 74 F HA 0.909 5.436 4.527 0.000 0.000 0.324 74 F C -0.469 175.339 175.800 0.013 0.000 1.106 74 F CA -1.122 56.884 58.000 0.009 0.000 0.970 74 F CB 1.283 40.276 39.000 -0.012 0.000 1.385 74 F HN 0.434 nan 8.300 nan 0.000 0.489 75 S N 0.992 116.951 115.700 0.431 0.000 2.548 75 S HA 0.765 5.235 4.470 0.000 0.000 0.276 75 S C -1.607 173.171 174.600 0.296 0.000 1.129 75 S CA -0.545 57.835 58.200 0.301 0.000 0.931 75 S CB 0.947 64.228 63.200 0.136 0.000 1.068 75 S HN 0.685 nan 8.310 nan 0.000 0.480 76 I N 4.087 124.825 120.570 0.279 0.000 2.439 76 I HA 0.466 4.636 4.170 0.000 0.000 0.285 76 I C -0.027 176.124 176.117 0.057 0.000 1.021 76 I CA -0.543 60.833 61.300 0.127 0.000 1.091 76 I CB 1.660 39.773 38.000 0.188 0.000 1.242 76 I HN 0.469 nan 8.210 nan 0.000 0.439 77 R N 5.752 126.236 120.500 -0.027 0.000 2.255 77 R HA 0.411 4.751 4.340 0.000 0.000 0.326 77 R C -0.811 175.426 176.300 -0.105 0.000 0.986 77 R CA -0.486 55.582 56.100 -0.054 0.000 0.847 77 R CB 1.087 31.347 30.300 -0.067 0.000 1.111 77 R HN 0.567 nan 8.270 nan 0.000 0.452 78 Q N 5.318 125.061 119.800 -0.095 0.000 2.506 78 Q HA 0.210 4.551 4.340 0.000 0.000 0.242 78 Q C -1.840 174.041 176.000 -0.198 0.000 1.060 78 Q CA -1.866 53.868 55.803 -0.114 0.000 0.826 78 Q CB 1.875 30.592 28.738 -0.035 0.000 1.169 78 Q HN 0.490 nan 8.270 nan 0.000 0.521 79 P HA -0.088 nan 4.420 nan 0.000 0.219 79 P C -0.454 176.491 177.300 -0.590 0.000 1.150 79 P CA 0.968 63.682 63.100 -0.643 0.000 0.814 79 P CB 0.329 31.354 31.700 -1.126 0.000 0.787 80 F N 0.251 120.197 119.950 -0.007 0.000 2.359 80 F HA 0.347 4.874 4.527 0.000 0.000 0.370 80 F C -1.317 174.477 175.800 -0.009 0.000 1.077 80 F CA -3.074 54.916 58.000 -0.017 0.000 1.136 80 F CB 0.342 39.324 39.000 -0.031 0.000 1.387 80 F HN -0.100 nan 8.300 nan 0.000 0.468 81 P HA -0.161 nan 4.420 nan 0.000 0.216 81 P C 0.606 177.944 177.300 0.063 0.000 1.150 81 P CA 1.234 64.374 63.100 0.067 0.000 0.837 81 P CB 0.154 31.875 31.700 0.036 0.000 0.786 82 R N 0.914 121.445 120.500 0.052 0.000 2.604 82 R HA 0.432 4.772 4.340 0.000 0.000 0.287 82 R C -1.958 174.309 176.300 -0.056 0.000 0.970 82 R CA -1.659 54.436 56.100 -0.008 0.000 0.946 82 R CB -0.714 29.573 30.300 -0.022 0.000 1.127 82 R HN 0.131 nan 8.270 nan 0.000 0.473 83 P HA 0.021 nan 4.420 nan 0.000 0.234 83 P C -0.609 176.583 177.300 -0.181 0.000 1.175 83 P CA 0.947 63.891 63.100 -0.261 0.000 0.801 83 P CB 0.144 31.567 31.700 -0.461 0.000 0.891 84 H N -3.178 115.970 119.070 0.130 0.000 3.143 84 H HA 0.339 4.895 4.556 0.000 0.000 0.303 84 H C -3.393 172.074 175.328 0.231 0.000 1.109 84 H CA -1.912 54.242 56.048 0.177 0.000 1.494 84 H CB 0.038 29.947 29.762 0.245 0.000 2.132 84 H HN -0.186 nan 8.280 nan 0.000 0.433 85 P HA 0.472 nan 4.420 nan 0.000 0.272 85 P C -0.716 176.792 177.300 0.347 0.000 1.240 85 P CA -0.061 63.211 63.100 0.287 0.000 0.791 85 P CB 0.973 32.780 31.700 0.178 0.000 0.978 86 A N 0.685 123.666 122.820 0.268 0.000 2.605 86 A HA 0.428 4.748 4.320 0.000 0.000 0.294 86 A C -0.374 177.366 177.584 0.261 0.000 1.062 86 A CA -0.379 51.789 52.037 0.219 0.000 0.682 86 A CB 0.891 19.855 19.000 -0.059 0.000 1.278 86 A HN 0.470 nan 8.150 nan 0.000 0.410 87 D N -0.162 120.405 120.400 0.279 0.000 2.473 87 D HA 0.411 5.051 4.640 0.000 0.000 0.230 87 D C 0.796 177.347 176.300 0.418 0.000 1.097 87 D CA 1.516 55.661 54.000 0.242 0.000 0.861 87 D CB 1.442 42.269 40.800 0.045 0.000 1.114 87 D HN 1.414 nan 8.370 nan 0.000 0.500 88 G N 0.877 109.932 108.800 0.425 0.000 2.347 88 G HA2 0.221 4.181 3.960 0.000 0.000 0.341 88 G HA3 0.221 4.181 3.960 0.000 0.000 0.341 88 G C -1.778 173.121 174.900 -0.002 0.000 1.287 88 G CA -0.509 44.803 45.100 0.352 0.000 0.984 88 G HN 0.157 nan 8.290 nan 0.000 0.526 89 L N -2.001 119.192 121.223 -0.050 0.000 2.359 89 L HA 1.018 5.358 4.340 0.000 0.000 0.256 89 L C 0.131 176.919 176.870 -0.137 0.000 1.026 89 L CA -1.176 53.570 54.840 -0.155 0.000 0.828 89 L CB 1.787 43.772 42.059 -0.124 0.000 1.406 89 L HN 2.038 nan 8.230 nan 0.000 0.413 90 V N -1.346 118.517 119.914 -0.084 0.000 3.049 90 V HA 0.714 4.834 4.120 0.000 0.000 0.309 90 V C -1.275 174.941 176.094 0.203 0.000 1.148 90 V CA -0.614 61.690 62.300 0.006 0.000 0.990 90 V CB 1.832 33.505 31.823 -0.250 0.000 1.039 90 V HN 1.011 nan 8.190 nan 0.000 0.430 91 F N 5.544 125.571 119.950 0.129 0.000 2.436 91 F HA 0.924 5.451 4.527 0.000 0.000 0.340 91 F C -0.922 174.924 175.800 0.076 0.000 1.113 91 F CA -1.241 56.696 58.000 -0.104 0.000 1.022 91 F CB 1.546 40.539 39.000 -0.013 0.000 1.128 91 F HN 0.797 nan 8.300 nan 0.000 0.466 92 F N 4.942 124.251 119.950 -1.068 0.000 2.664 92 F HA 0.833 5.360 4.527 0.000 0.000 0.317 92 F C -2.042 173.331 175.800 -0.711 0.000 1.108 92 F CA -1.945 55.653 58.000 -0.670 0.000 0.957 92 F CB 1.240 40.030 39.000 -0.349 0.000 1.365 92 F HN 0.304 nan 8.300 nan 0.000 0.475 93 I N 1.947 122.357 120.570 -0.267 0.000 2.499 93 I HA 0.785 4.955 4.170 0.000 0.000 0.288 93 I C -0.593 175.613 176.117 0.148 0.000 1.048 93 I CA -0.861 60.301 61.300 -0.230 0.000 1.062 93 I CB 1.571 39.508 38.000 -0.105 0.000 1.238 93 I HN 1.052 nan 8.210 nan 0.000 0.426 94 A N 6.985 129.868 122.820 0.106 0.000 2.583 94 A HA 0.932 5.252 4.320 0.000 0.000 0.289 94 A C -2.978 174.654 177.584 0.081 0.000 1.151 94 A CA -1.659 50.529 52.037 0.253 0.000 0.695 94 A CB 1.613 20.876 19.000 0.438 0.000 1.290 94 A HN 0.367 nan 8.150 nan 0.000 0.419 95 P HA 0.274 nan 4.420 nan 0.000 0.270 95 P C -2.512 174.742 177.300 -0.077 0.000 1.223 95 P CA -0.771 62.325 63.100 -0.006 0.000 0.785 95 P CB -0.069 31.628 31.700 -0.005 0.000 0.923 96 P HA 0.021 nan 4.420 nan 0.000 0.274 96 P C -0.630 176.608 177.300 -0.104 0.000 1.237 96 P CA -0.072 62.979 63.100 -0.082 0.000 0.793 96 P CB 0.171 31.833 31.700 -0.063 0.000 0.977 97 N N -1.583 117.056 118.700 -0.102 0.000 2.708 97 N HA -0.111 4.629 4.740 0.000 0.000 0.255 97 N C -0.250 175.177 175.510 -0.139 0.000 1.046 97 N CA 0.345 53.335 53.050 -0.101 0.000 0.715 97 N CB -1.397 37.044 38.487 -0.078 0.000 0.895 97 N HN 0.661 nan 8.380 nan 0.000 0.545 98 T N -2.790 111.648 114.554 -0.193 0.000 2.945 98 T HA 0.499 4.849 4.350 0.000 0.000 0.286 98 T C -0.204 174.404 174.700 -0.154 0.000 1.025 98 T CA -0.890 61.028 62.100 -0.303 0.000 1.039 98 T CB 2.655 71.056 68.868 -0.779 0.000 1.068 98 T HN -0.030 nan 8.240 nan 0.000 0.497 99 Q N 0.827 120.576 119.800 -0.085 0.000 2.248 99 Q HA 0.409 4.749 4.340 0.000 0.000 0.263 99 Q C -0.146 175.868 176.000 0.023 0.000 1.007 99 Q CA -0.528 55.262 55.803 -0.021 0.000 0.877 99 Q CB 1.754 30.484 28.738 -0.014 0.000 1.315 99 Q HN 0.850 nan 8.270 nan 0.000 0.454 100 T N 1.258 115.811 114.554 -0.002 0.000 2.905 100 T HA 0.153 4.503 4.350 0.000 0.000 0.299 100 T C 0.593 175.284 174.700 -0.015 0.000 1.024 100 T CA 0.522 62.613 62.100 -0.015 0.000 1.151 100 T CB 0.263 69.114 68.868 -0.028 0.000 0.987 100 T HN 0.639 nan 8.240 nan 0.000 0.535 101 G N 1.881 110.657 108.800 -0.040 0.000 2.504 101 G HA2 0.388 4.348 3.960 0.000 0.000 0.257 101 G HA3 0.388 4.348 3.960 0.000 0.000 0.257 101 G C -0.067 174.787 174.900 -0.076 0.000 1.451 101 G CA -0.439 44.606 45.100 -0.091 0.000 1.059 101 G HN 0.593 nan 8.290 nan 0.000 0.550 102 E N -0.709 119.440 120.200 -0.086 0.000 2.383 102 E HA 0.459 4.809 4.350 0.000 0.000 0.264 102 E C 0.959 177.598 176.600 0.065 0.000 1.050 102 E CA 0.482 56.877 56.400 -0.007 0.000 0.896 102 E CB 0.826 30.526 29.700 -0.001 0.000 0.982 102 E HN 0.493 nan 8.360 nan 0.000 0.424 103 G N 1.875 110.694 108.800 0.031 0.000 2.580 103 G HA2 0.442 4.402 3.960 0.000 0.000 0.225 103 G HA3 0.442 4.402 3.960 0.000 0.000 0.225 103 G C 0.626 175.506 174.900 -0.033 0.000 1.521 103 G CA 0.071 45.166 45.100 -0.009 0.000 1.068 103 G HN 0.869 nan 8.290 nan 0.000 0.564 104 G N -0.781 107.954 108.800 -0.110 0.000 2.594 104 G HA2 0.024 3.984 3.960 0.000 0.000 0.297 104 G HA3 0.024 3.984 3.960 0.000 0.000 0.297 104 G C 1.465 176.158 174.900 -0.345 0.000 1.273 104 G CA 1.008 45.985 45.100 -0.206 0.000 0.974 104 G HN 1.770 nan 8.290 nan 0.000 0.552 105 G N -1.451 107.086 108.800 -0.438 0.000 2.586 105 G HA2 0.098 4.058 3.960 0.000 0.000 0.215 105 G HA3 0.098 4.058 3.960 0.000 0.000 0.215 105 G C 1.183 175.549 174.900 -0.890 0.000 1.128 105 G CA 1.697 46.452 45.100 -0.574 0.000 0.774 105 G HN 0.596 nan 8.290 nan 0.000 0.543 106 Y N -1.236 118.827 120.300 -0.396 0.000 2.466 106 Y HA 0.314 4.864 4.550 0.000 0.000 0.272 106 Y C 1.107 176.852 175.900 -0.258 0.000 1.169 106 Y CA -1.605 56.316 58.100 -0.299 0.000 1.285 106 Y CB -0.216 38.217 38.460 -0.045 0.000 1.078 106 Y HN 0.164 nan 8.280 nan 0.000 0.523 107 F N -0.978 119.003 119.950 0.050 0.000 2.945 107 F HA -0.322 4.205 4.527 0.000 0.000 0.334 107 F C 1.722 177.453 175.800 -0.115 0.000 0.683 107 F CA 1.058 59.023 58.000 -0.059 0.000 1.044 107 F CB -1.788 37.158 39.000 -0.091 0.000 1.478 107 F HN 0.156 nan 8.300 nan 0.000 0.324 108 G N 0.279 109.100 108.800 0.036 0.000 2.141 108 G HA2 -0.302 3.658 3.960 0.000 0.000 0.242 108 G HA3 -0.302 3.658 3.960 0.000 0.000 0.242 108 G C 0.692 175.500 174.900 -0.154 0.000 0.982 108 G CA 0.439 45.510 45.100 -0.047 0.000 0.662 108 G HN 1.130 nan 8.290 nan 0.000 0.527 109 I N -3.874 116.563 120.570 -0.221 0.000 4.181 109 I HA 0.585 4.755 4.170 0.000 0.000 0.331 109 I C 0.522 176.373 176.117 -0.443 0.000 1.312 109 I CA -0.623 60.391 61.300 -0.477 0.000 1.146 109 I CB 0.480 37.916 38.000 -0.940 0.000 1.074 109 I HN 0.045 nan 8.210 nan 0.000 0.402 110 Y N 2.983 123.060 120.300 -0.371 0.000 2.341 110 Y HA 0.474 5.024 4.550 0.000 0.000 0.337 110 Y C -0.719 174.941 175.900 -0.399 0.000 1.014 110 Y CA -1.404 56.480 58.100 -0.360 0.000 1.111 110 Y CB 1.085 39.405 38.460 -0.234 0.000 1.194 110 Y HN 0.108 nan 8.280 nan 0.000 0.462 111 N N 7.907 125.985 118.700 -1.036 0.000 2.623 111 N HA 0.273 5.013 4.740 0.000 0.000 0.256 111 N C -2.417 172.538 175.510 -0.925 0.000 1.045 111 N CA -1.988 50.603 53.050 -0.764 0.000 0.863 111 N CB 1.615 39.847 38.487 -0.426 0.000 1.182 111 N HN 0.381 nan 8.380 nan 0.000 0.523 112 P HA -0.173 nan 4.420 nan 0.000 0.217 112 P C 1.795 178.892 177.300 -0.338 0.000 1.148 112 P CA 1.111 63.858 63.100 -0.588 0.000 0.828 112 P CB 0.258 31.753 31.700 -0.341 0.000 0.783 113 L N -1.598 119.459 121.223 -0.277 0.000 1.961 113 L HA -0.044 4.296 4.340 0.000 0.000 0.210 113 L C 1.581 178.360 176.870 -0.150 0.000 1.072 113 L CA 2.524 57.263 54.840 -0.170 0.000 0.749 113 L CB -1.742 40.237 42.059 -0.133 0.000 0.889 113 L HN 0.008 nan 8.230 nan 0.000 0.432 114 S N 0.414 116.016 115.700 -0.163 0.000 2.060 114 S HA 0.512 4.982 4.470 0.000 0.000 0.156 114 S C -2.656 171.866 174.600 -0.129 0.000 1.690 114 S CA -1.037 57.103 58.200 -0.100 0.000 1.238 114 S CB 0.354 63.535 63.200 -0.032 0.000 1.150 114 S HN 0.524 nan 8.310 nan 0.000 0.437 115 P HA 0.102 nan 4.420 nan 0.000 0.262 115 P C -0.845 176.413 177.300 -0.071 0.000 1.182 115 P CA 0.067 62.994 63.100 -0.288 0.000 0.761 115 P CB -0.037 31.532 31.700 -0.220 0.000 0.795 116 Y N 2.583 122.896 120.300 0.023 0.000 2.485 116 Y HA 0.724 5.274 4.550 0.000 0.000 0.345 116 Y C -2.600 173.391 175.900 0.152 0.000 0.998 116 Y CA -3.827 54.316 58.100 0.072 0.000 1.059 116 Y CB -0.004 38.496 38.460 0.068 0.000 1.234 116 Y HN 0.248 nan 8.280 nan 0.000 0.461 117 P HA 0.280 nan 4.420 nan 0.000 0.270 117 P C -1.069 176.456 177.300 0.375 0.000 1.223 117 P CA 0.299 63.504 63.100 0.175 0.000 0.785 117 P CB 0.850 32.620 31.700 0.117 0.000 0.923 118 F N -1.490 118.567 119.950 0.178 0.000 2.746 118 F HA 0.521 5.048 4.527 0.000 0.000 0.311 118 F C -2.216 173.667 175.800 0.139 0.000 1.135 118 F CA -1.342 56.779 58.000 0.202 0.000 0.954 118 F CB 0.402 39.565 39.000 0.271 0.000 1.276 118 F HN 0.064 nan 8.300 nan 0.000 0.440 119 V N 2.236 122.422 119.914 0.453 0.000 2.540 119 V HA 0.963 5.083 4.120 0.000 0.000 0.302 119 V C -0.271 176.086 176.094 0.439 0.000 1.035 119 V CA -0.139 62.357 62.300 0.328 0.000 0.873 119 V CB 1.050 32.989 31.823 0.194 0.000 0.992 119 V HN 1.352 nan 8.190 nan 0.000 0.428 120 A N 3.997 127.072 122.820 0.425 0.000 2.539 120 A HA 0.909 5.229 4.320 0.000 0.000 0.296 120 A C -1.429 176.307 177.584 0.254 0.000 1.073 120 A CA -0.588 51.644 52.037 0.325 0.000 0.700 120 A CB 2.219 21.371 19.000 0.253 0.000 1.296 120 A HN 0.623 nan 8.150 nan 0.000 0.405 121 V N 2.303 122.367 119.914 0.251 0.000 2.378 121 V HA 0.440 4.560 4.120 0.000 0.000 0.288 121 V C -0.105 175.930 176.094 -0.098 0.000 1.016 121 V CA -0.344 62.032 62.300 0.127 0.000 0.840 121 V CB 1.126 33.122 31.823 0.289 0.000 0.994 121 V HN 1.019 nan 8.190 nan 0.000 0.431 122 E N 4.050 124.071 120.200 -0.299 0.000 2.222 122 E HA 0.686 5.036 4.350 0.000 0.000 0.267 122 E C -1.601 174.545 176.600 -0.758 0.000 0.963 122 E CA -0.769 55.354 56.400 -0.461 0.000 0.837 122 E CB 1.921 31.398 29.700 -0.372 0.000 1.183 122 E HN 0.395 nan 8.360 nan 0.000 0.403 123 F N 1.263 121.184 119.950 -0.048 0.000 2.564 123 F HA 0.222 4.749 4.527 0.000 0.000 0.361 123 F C -0.341 175.523 175.800 0.106 0.000 1.161 123 F CA -0.939 57.132 58.000 0.118 0.000 1.198 123 F CB 1.129 40.133 39.000 0.007 0.000 1.424 123 F HN 0.426 nan 8.300 nan 0.000 0.517 124 D N 1.400 121.871 120.400 0.118 0.000 2.312 124 D HA 0.129 4.769 4.640 0.000 0.000 0.252 124 D C 1.084 177.369 176.300 -0.026 0.000 1.150 124 D CA 0.347 54.386 54.000 0.066 0.000 0.870 124 D CB 1.507 42.215 40.800 -0.153 0.000 1.153 124 D HN 0.571 nan 8.370 nan 0.000 0.457 125 T N 0.739 115.379 114.554 0.142 0.000 2.985 125 T HA 0.170 4.520 4.350 0.000 0.000 0.254 125 T C 0.413 175.182 174.700 0.114 0.000 1.021 125 T CA -0.403 61.755 62.100 0.097 0.000 0.957 125 T CB 0.040 69.024 68.868 0.194 0.000 1.047 125 T HN 0.225 nan 8.240 nan 0.000 0.511 126 F N 2.205 122.147 119.950 -0.013 0.000 2.482 126 F HA 0.612 5.139 4.527 0.000 0.000 0.331 126 F C -0.041 175.685 175.800 -0.124 0.000 1.115 126 F CA -1.687 56.266 58.000 -0.079 0.000 0.955 126 F CB 1.746 40.683 39.000 -0.105 0.000 1.136 126 F HN -0.152 nan 8.300 nan 0.000 0.452 127 R N 5.152 125.103 120.500 -0.916 0.000 2.248 127 R HA 0.269 4.609 4.340 0.000 0.000 0.337 127 R C -0.775 175.092 176.300 -0.722 0.000 1.106 127 R CA -0.156 55.564 56.100 -0.633 0.000 0.959 127 R CB -0.262 29.745 30.300 -0.488 0.000 1.075 127 R HN 0.788 nan 8.270 nan 0.000 0.480 128 N N 0.198 118.574 118.700 -0.539 0.000 2.379 128 N HA 0.013 4.753 4.740 0.000 0.000 0.260 128 N C 1.210 176.251 175.510 -0.782 0.000 1.254 128 N CA 0.108 52.676 53.050 -0.803 0.000 0.958 128 N CB 0.928 38.411 38.487 -1.672 0.000 1.208 128 N HN 0.529 nan 8.380 nan 0.000 0.532 129 T N -2.650 111.477 114.554 -0.712 0.000 2.849 129 T HA -0.172 4.178 4.350 0.000 0.000 0.270 129 T C 1.136 175.720 174.700 -0.192 0.000 1.066 129 T CA 1.199 63.100 62.100 -0.332 0.000 1.130 129 T CB -0.454 68.326 68.868 -0.146 0.000 0.864 129 T HN 0.794 nan 8.240 nan 0.000 0.481 130 W N 1.134 122.424 121.300 -0.017 0.000 3.278 130 W HA 0.536 5.196 4.660 0.000 0.000 0.308 130 W C -0.739 175.774 176.519 -0.009 0.000 1.253 130 W CA -1.423 55.914 57.345 -0.013 0.000 1.759 130 W CB -0.145 29.309 29.460 -0.011 0.000 1.093 130 W HN -0.079 nan 8.180 nan 0.000 0.648 131 D N 2.490 122.817 120.400 -0.121 0.000 2.217 131 D HA 0.303 4.943 4.640 0.000 0.000 0.248 131 D C -2.019 174.261 176.300 -0.033 0.000 1.008 131 D CA -1.435 52.575 54.000 0.016 0.000 0.914 131 D CB 1.889 42.725 40.800 0.059 0.000 1.182 131 D HN -0.157 nan 8.370 nan 0.000 0.451 132 P HA 0.108 nan 4.420 nan 0.000 0.297 132 P C -0.061 177.246 177.300 0.012 0.000 1.307 132 P CA -0.657 62.398 63.100 -0.074 0.000 0.773 132 P CB 0.941 32.552 31.700 -0.150 0.000 1.265 133 Q N -0.183 119.629 119.800 0.018 0.000 2.428 133 Q HA 0.113 4.453 4.340 0.000 0.000 0.276 133 Q C 0.060 176.158 176.000 0.163 0.000 1.059 133 Q CA 0.514 56.339 55.803 0.037 0.000 0.923 133 Q CB -0.191 28.551 28.738 0.006 0.000 1.283 133 Q HN 0.326 nan 8.270 nan 0.000 0.447 134 I N -0.728 119.858 120.570 0.027 0.000 2.910 134 I HA 0.616 4.786 4.170 0.000 0.000 0.310 134 I C -2.429 173.578 176.117 -0.183 0.000 1.043 134 I CA -2.638 58.613 61.300 -0.080 0.000 1.053 134 I CB 0.785 38.680 38.000 -0.174 0.000 1.242 134 I HN 0.334 nan 8.210 nan 0.000 0.452 135 P HA 0.388 nan 4.420 nan 0.000 0.276 135 P C -1.308 175.683 177.300 -0.514 0.000 1.252 135 P CA -0.032 62.715 63.100 -0.587 0.000 0.802 135 P CB 0.440 31.520 31.700 -1.034 0.000 1.035 136 H N -1.250 117.779 119.070 -0.069 0.000 3.037 136 H HA 0.526 5.082 4.556 0.000 0.000 0.355 136 H C -1.237 174.368 175.328 0.461 0.000 1.263 136 H CA -0.966 55.223 56.048 0.234 0.000 1.129 136 H CB 0.610 30.446 29.762 0.124 0.000 1.861 136 H HN 0.149 nan 8.280 nan 0.000 0.546 137 I N 1.054 121.949 120.570 0.542 0.000 2.437 137 I HA 0.544 4.714 4.170 0.000 0.000 0.298 137 I C 0.485 176.712 176.117 0.184 0.000 0.984 137 I CA -0.446 60.953 61.300 0.165 0.000 1.214 137 I CB 1.872 39.912 38.000 0.067 0.000 1.365 137 I HN 0.765 nan 8.210 nan 0.000 0.469 138 G N 5.838 114.674 108.800 0.059 0.000 2.667 138 G HA2 0.704 4.664 3.960 0.000 0.000 0.298 138 G HA3 0.704 4.664 3.960 0.000 0.000 0.298 138 G C -1.195 173.737 174.900 0.053 0.000 1.377 138 G CA -0.515 44.648 45.100 0.105 0.000 0.964 138 G HN 0.451 nan 8.290 nan 0.000 0.493 139 I N 1.918 122.537 120.570 0.082 0.000 2.330 139 I HA 0.267 4.437 4.170 0.000 0.000 0.289 139 I C -0.994 175.188 176.117 0.109 0.000 1.001 139 I CA -0.731 60.630 61.300 0.101 0.000 1.193 139 I CB 1.705 39.767 38.000 0.103 0.000 1.345 139 I HN 0.242 nan 8.210 nan 0.000 0.461 140 D N 6.655 127.145 120.400 0.150 0.000 2.278 140 D HA 0.417 5.057 4.640 0.000 0.000 0.245 140 D C -0.581 175.781 176.300 0.104 0.000 1.052 140 D CA -0.236 53.861 54.000 0.160 0.000 0.834 140 D CB 2.870 43.856 40.800 0.311 0.000 1.194 140 D HN 0.038 nan 8.370 nan 0.000 0.481 141 V N 3.501 123.378 119.914 -0.063 0.000 2.376 141 V HA 0.184 4.304 4.120 0.000 0.000 0.287 141 V C 0.210 176.040 176.094 -0.441 0.000 1.015 141 V CA -0.833 61.347 62.300 -0.199 0.000 0.834 141 V CB 1.032 32.794 31.823 -0.100 0.000 1.001 141 V HN 0.519 nan 8.190 nan 0.000 0.428 142 N N 1.747 119.874 118.700 -0.955 0.000 2.857 142 N HA -0.189 4.551 4.740 0.000 0.000 0.242 142 N C 0.206 175.277 175.510 -0.732 0.000 0.983 142 N CA 1.770 54.228 53.050 -0.987 0.000 0.934 142 N CB -0.837 37.406 38.487 -0.407 0.000 1.115 142 N HN 1.051 nan 8.380 nan 0.000 0.593 143 S N -2.153 113.201 115.700 -0.577 0.000 2.588 143 S HA 0.549 5.019 4.470 0.000 0.000 0.269 143 S C 0.360 174.933 174.600 -0.045 0.000 1.157 143 S CA -0.225 57.790 58.200 -0.309 0.000 0.824 143 S CB 1.531 64.528 63.200 -0.338 0.000 1.126 143 S HN 0.452 nan 8.310 nan 0.000 0.464 144 V N 0.157 119.969 119.914 -0.170 0.000 3.577 144 V HA 0.530 4.650 4.120 0.000 0.000 0.294 144 V C 0.227 176.237 176.094 -0.140 0.000 1.317 144 V CA 0.077 62.371 62.300 -0.010 0.000 1.169 144 V CB -0.993 30.847 31.823 0.028 0.000 1.011 144 V HN 0.651 nan 8.190 nan 0.000 0.426 145 I N 2.257 122.688 120.570 -0.231 0.000 2.268 145 I HA 0.260 4.430 4.170 0.000 0.000 0.290 145 I C 0.593 176.701 176.117 -0.016 0.000 1.125 145 I CA -0.113 61.110 61.300 -0.129 0.000 1.236 145 I CB 0.263 38.166 38.000 -0.161 0.000 1.469 145 I HN 0.148 nan 8.210 nan 0.000 0.512 146 S N 2.788 118.527 115.700 0.064 0.000 2.571 146 S HA -0.086 4.384 4.470 0.000 0.000 0.298 146 S C 1.664 176.283 174.600 0.032 0.000 1.280 146 S CA 0.344 58.583 58.200 0.066 0.000 1.052 146 S CB 0.638 63.892 63.200 0.090 0.000 0.799 146 S HN 0.796 nan 8.310 nan 0.000 0.501 147 T N -0.557 114.015 114.554 0.030 0.000 2.942 147 T HA 0.150 4.500 4.350 0.000 0.000 0.265 147 T C 0.368 175.084 174.700 0.027 0.000 1.062 147 T CA 0.589 62.701 62.100 0.020 0.000 1.139 147 T CB -0.011 68.870 68.868 0.021 0.000 0.883 147 T HN 0.369 nan 8.240 nan 0.000 0.468 148 K N 1.268 121.691 120.400 0.039 0.000 2.498 148 K HA 0.594 4.914 4.320 0.000 0.000 0.254 148 K C -1.069 175.558 176.600 0.045 0.000 0.933 148 K CA -0.363 55.949 56.287 0.041 0.000 0.806 148 K CB 2.464 34.996 32.500 0.054 0.000 1.301 148 K HN 0.343 nan 8.250 nan 0.000 0.432 149 T N -1.406 113.167 114.554 0.032 0.000 2.883 149 T HA 0.771 5.122 4.350 0.000 0.000 0.301 149 T C -1.444 173.303 174.700 0.078 0.000 1.158 149 T CA -0.883 61.238 62.100 0.035 0.000 1.007 149 T CB 1.571 70.371 68.868 -0.113 0.000 1.186 149 T HN 0.324 nan 8.240 nan 0.000 0.499 150 V N 2.663 122.670 119.914 0.155 0.000 2.808 150 V HA 0.748 4.868 4.120 0.000 0.000 0.308 150 V C -2.786 173.482 176.094 0.291 0.000 1.099 150 V CA -2.287 60.135 62.300 0.203 0.000 0.920 150 V CB 2.553 34.512 31.823 0.228 0.000 1.014 150 V HN 0.970 nan 8.190 nan 0.000 0.425 151 P HA 0.457 nan 4.420 nan 0.000 0.277 151 P C -1.413 176.037 177.300 0.250 0.000 1.240 151 P CA -0.089 63.146 63.100 0.225 0.000 0.798 151 P CB 1.162 32.949 31.700 0.144 0.000 0.979 152 F N -2.094 117.819 119.950 -0.061 0.000 2.645 152 F HA 0.613 5.140 4.527 0.000 0.000 0.310 152 F C -1.278 174.422 175.800 -0.166 0.000 1.102 152 F CA -0.900 56.825 58.000 -0.459 0.000 0.952 152 F CB 0.918 39.379 39.000 -0.898 0.000 1.326 152 F HN 0.036 nan 8.300 nan 0.000 0.456 153 T N 3.995 118.567 114.554 0.030 0.000 2.758 153 T HA 0.490 4.840 4.350 0.000 0.000 0.285 153 T C -0.611 174.069 174.700 -0.032 0.000 0.981 153 T CA -0.383 61.705 62.100 -0.021 0.000 0.965 153 T CB 1.179 70.092 68.868 0.075 0.000 0.927 153 T HN 0.752 nan 8.240 nan 0.000 0.448 154 L N 3.110 124.265 121.223 -0.114 0.000 2.439 154 L HA 0.370 4.710 4.340 0.000 0.000 0.269 154 L C 0.142 176.779 176.870 -0.389 0.000 1.179 154 L CA -0.091 54.664 54.840 -0.142 0.000 0.828 154 L CB 0.640 42.736 42.059 0.062 0.000 1.106 154 L HN 0.522 nan 8.230 nan 0.000 0.467 155 D N 3.357 123.366 120.400 -0.651 0.000 2.485 155 D HA 0.089 4.729 4.640 0.000 0.000 0.221 155 D C -0.345 175.884 176.300 -0.119 0.000 1.112 155 D CA -0.315 53.457 54.000 -0.381 0.000 0.911 155 D CB -0.105 40.454 40.800 -0.401 0.000 1.019 155 D HN 0.431 nan 8.370 nan 0.000 0.516 156 N N 2.782 121.437 118.700 -0.075 0.000 2.315 156 N HA 0.048 4.788 4.740 0.000 0.000 0.270 156 N C 1.390 176.894 175.510 -0.009 0.000 1.329 156 N CA 1.625 54.660 53.050 -0.024 0.000 0.860 156 N CB 0.367 38.832 38.487 -0.037 0.000 1.095 156 N HN 0.754 nan 8.380 nan 0.000 0.487 157 G N 1.842 110.653 108.800 0.018 0.000 2.212 157 G HA2 -0.240 3.720 3.960 0.000 0.000 0.266 157 G HA3 -0.240 3.720 3.960 0.000 0.000 0.266 157 G C 0.613 175.536 174.900 0.038 0.000 0.978 157 G CA 0.558 45.670 45.100 0.020 0.000 0.632 157 G HN 0.890 nan 8.290 nan 0.000 0.537 158 G N -0.734 108.095 108.800 0.047 0.000 2.621 158 G HA2 0.578 4.538 3.960 0.000 0.000 0.271 158 G HA3 0.578 4.538 3.960 0.000 0.000 0.271 158 G C 0.097 175.053 174.900 0.093 0.000 1.236 158 G CA -0.538 44.599 45.100 0.063 0.000 0.958 158 G HN 0.614 nan 8.290 nan 0.000 0.512 159 I N 0.482 121.096 120.570 0.073 0.000 2.385 159 I HA 0.504 4.674 4.170 0.000 0.000 0.294 159 I C 0.452 176.525 176.117 -0.072 0.000 0.988 159 I CA -0.509 60.787 61.300 -0.007 0.000 1.265 159 I CB 1.856 39.843 38.000 -0.021 0.000 1.388 159 I HN 0.488 nan 8.210 nan 0.000 0.480 160 A N 5.601 128.176 122.820 -0.407 0.000 2.343 160 A HA 0.669 4.989 4.320 0.000 0.000 0.316 160 A C -0.985 176.131 177.584 -0.780 0.000 1.104 160 A CA -0.750 50.789 52.037 -0.831 0.000 0.768 160 A CB 0.806 18.860 19.000 -1.577 0.000 1.213 160 A HN 0.667 nan 8.150 nan 0.000 0.456 161 N N 0.877 119.209 118.700 -0.613 0.000 2.408 161 N HA 0.559 5.299 4.740 0.000 0.000 0.280 161 N C -1.005 174.191 175.510 -0.525 0.000 1.002 161 N CA -0.241 52.537 53.050 -0.452 0.000 0.907 161 N CB 1.866 40.187 38.487 -0.277 0.000 1.161 161 N HN 0.309 nan 8.380 nan 0.000 0.488 162 V N 1.814 121.375 119.914 -0.589 0.000 2.604 162 V HA 0.533 4.653 4.120 0.000 0.000 0.305 162 V C -0.320 175.475 176.094 -0.498 0.000 1.043 162 V CA -0.769 61.163 62.300 -0.613 0.000 0.888 162 V CB 2.267 33.499 31.823 -0.984 0.000 0.995 162 V HN 0.299 nan 8.190 nan 0.000 0.429 163 V N 5.771 125.503 119.914 -0.302 0.000 2.483 163 V HA 0.546 4.666 4.120 0.000 0.000 0.297 163 V C -0.526 175.468 176.094 -0.167 0.000 1.027 163 V CA -0.346 61.825 62.300 -0.216 0.000 0.855 163 V CB 1.832 33.555 31.823 -0.167 0.000 0.995 163 V HN 0.681 nan 8.190 nan 0.000 0.424 164 I N 4.416 124.903 120.570 -0.140 0.000 2.389 164 I HA 0.560 4.730 4.170 0.000 0.000 0.288 164 I C -0.368 175.665 176.117 -0.139 0.000 0.999 164 I CA -0.643 60.607 61.300 -0.084 0.000 1.129 164 I CB 1.981 39.980 38.000 -0.002 0.000 1.288 164 I HN 0.485 nan 8.210 nan 0.000 0.444 165 K N 5.022 125.245 120.400 -0.295 0.000 2.378 165 K HA 0.504 4.824 4.320 0.000 0.000 0.252 165 K C -1.750 174.644 176.600 -0.344 0.000 0.931 165 K CA -0.639 55.391 56.287 -0.428 0.000 0.794 165 K CB 2.008 34.059 32.500 -0.748 0.000 1.181 165 K HN 0.408 nan 8.250 nan 0.000 0.425 166 Y N 2.525 122.451 120.300 -0.622 0.000 2.346 166 Y HA 0.327 4.877 4.550 0.000 0.000 0.332 166 Y C -1.449 174.241 175.900 -0.350 0.000 0.985 166 Y CA -1.132 56.620 58.100 -0.579 0.000 1.112 166 Y CB 1.426 39.125 38.460 -1.268 0.000 1.170 166 Y HN 0.553 nan 8.280 nan 0.000 0.447 167 D N 4.709 124.628 120.400 -0.801 0.000 2.392 167 D HA 0.376 5.016 4.640 0.000 0.000 0.228 167 D C 0.589 176.442 176.300 -0.745 0.000 1.074 167 D CA 0.290 53.960 54.000 -0.550 0.000 0.838 167 D CB 1.994 42.626 40.800 -0.279 0.000 1.067 167 D HN 0.822 nan 8.370 nan 0.000 0.511 168 A N 3.107 125.653 122.820 -0.456 0.000 1.933 168 A HA -0.183 4.137 4.320 0.000 0.000 0.218 168 A C 2.137 179.631 177.584 -0.149 0.000 1.175 168 A CA 2.034 53.940 52.037 -0.218 0.000 0.628 168 A CB -0.477 18.539 19.000 0.026 0.000 0.814 168 A HN 0.634 nan 8.150 nan 0.000 0.444 169 S N -0.206 115.412 115.700 -0.137 0.000 2.368 169 S HA -0.176 4.294 4.470 0.000 0.000 0.225 169 S C 1.816 176.354 174.600 -0.103 0.000 1.030 169 S CA 2.104 60.249 58.200 -0.091 0.000 0.999 169 S CB -1.145 62.009 63.200 -0.077 0.000 0.844 169 S HN 0.832 nan 8.310 nan 0.000 0.459 170 T N -2.059 112.403 114.554 -0.155 0.000 3.022 170 T HA 0.358 4.708 4.350 0.000 0.000 0.250 170 T C 0.540 175.158 174.700 -0.136 0.000 1.060 170 T CA 0.125 62.145 62.100 -0.134 0.000 1.013 170 T CB -0.495 68.285 68.868 -0.146 0.000 0.982 170 T HN 0.479 nan 8.240 nan 0.000 0.508 171 K N 0.612 120.882 120.400 -0.217 0.000 3.281 171 K HA -0.119 4.202 4.320 0.000 0.000 0.295 171 K C -0.552 176.010 176.600 -0.063 0.000 1.233 171 K CA 0.447 56.658 56.287 -0.127 0.000 0.866 171 K CB -2.105 30.419 32.500 0.039 0.000 1.265 171 K HN 0.555 nan 8.250 nan 0.000 0.482 172 I N 1.650 122.096 120.570 -0.207 0.000 2.325 172 I HA 0.152 4.322 4.170 0.000 0.000 0.291 172 I C 0.056 176.215 176.117 0.071 0.000 1.019 172 I CA -0.898 60.359 61.300 -0.072 0.000 1.302 172 I CB 0.798 38.691 38.000 -0.178 0.000 1.401 172 I HN -0.000 nan 8.210 nan 0.000 0.485 173 L N 8.767 130.144 121.223 0.256 0.000 2.276 173 L HA 0.405 4.745 4.340 0.000 0.000 0.286 173 L C -0.560 176.495 176.870 0.308 0.000 1.024 173 L CA 0.044 55.100 54.840 0.361 0.000 0.826 173 L CB 0.308 42.578 42.059 0.352 0.000 1.211 173 L HN 0.583 nan 8.230 nan 0.000 0.422 174 H N 3.163 122.262 119.070 0.048 0.000 2.538 174 H HA 0.759 5.315 4.556 0.000 0.000 0.353 174 H C -0.921 174.433 175.328 0.043 0.000 1.109 174 H CA -1.337 54.733 56.048 0.036 0.000 1.192 174 H CB 1.826 31.588 29.762 0.000 0.000 1.555 174 H HN 0.456 nan 8.280 nan 0.000 0.518 175 V N 2.843 122.836 119.914 0.131 0.000 2.769 175 V HA 0.688 4.808 4.120 0.000 0.000 0.312 175 V C -1.232 174.904 176.094 0.070 0.000 1.061 175 V CA -0.639 61.703 62.300 0.070 0.000 0.931 175 V CB 1.776 33.672 31.823 0.122 0.000 1.010 175 V HN 0.692 nan 8.190 nan 0.000 0.433 176 V N 6.270 126.192 119.914 0.013 0.000 2.656 176 V HA 0.626 4.746 4.120 0.000 0.000 0.307 176 V C -0.681 175.386 176.094 -0.044 0.000 1.051 176 V CA -0.573 61.729 62.300 0.004 0.000 0.893 176 V CB 1.500 33.300 31.823 -0.040 0.000 0.999 176 V HN 0.962 nan 8.190 nan 0.000 0.426 177 L N 5.833 127.044 121.223 -0.019 0.000 2.381 177 L HA 0.855 5.195 4.340 0.000 0.000 0.274 177 L C -0.946 175.820 176.870 -0.174 0.000 0.988 177 L CA -0.092 54.645 54.840 -0.171 0.000 0.824 177 L CB 1.867 43.827 42.059 -0.165 0.000 1.263 177 L HN 0.455 nan 8.230 nan 0.000 0.410 178 V N 5.390 125.083 119.914 -0.370 0.000 2.638 178 V HA 0.484 4.604 4.120 0.000 0.000 0.306 178 V C -0.979 174.872 176.094 -0.406 0.000 1.052 178 V CA -0.326 61.823 62.300 -0.252 0.000 0.885 178 V CB 1.805 33.535 31.823 -0.154 0.000 0.999 178 V HN 0.535 nan 8.190 nan 0.000 0.424 179 F N 6.237 126.186 119.950 -0.002 0.000 2.307 179 F HA 0.416 4.943 4.527 0.000 0.000 0.369 179 F C -1.112 174.679 175.800 -0.015 0.000 1.076 179 F CA -2.223 55.765 58.000 -0.020 0.000 1.149 179 F CB 1.592 40.626 39.000 0.056 0.000 1.410 179 F HN 0.367 nan 8.300 nan 0.000 0.481 180 P HA -0.192 nan 4.420 nan 0.000 0.217 180 P C 1.336 178.674 177.300 0.064 0.000 1.148 180 P CA 1.389 64.518 63.100 0.049 0.000 0.828 180 P CB 0.360 32.064 31.700 0.006 0.000 0.783 181 S N -0.429 115.321 115.700 0.083 0.000 2.428 181 S HA 0.028 4.499 4.470 0.000 0.000 0.230 181 S C 1.886 176.520 174.600 0.058 0.000 1.014 181 S CA 0.827 59.062 58.200 0.058 0.000 0.957 181 S CB -0.544 62.685 63.200 0.048 0.000 0.784 181 S HN 0.188 nan 8.310 nan 0.000 0.499 182 L N -0.186 121.092 121.223 0.092 0.000 2.556 182 L HA 0.309 4.649 4.340 0.000 0.000 0.226 182 L C 1.748 178.666 176.870 0.080 0.000 1.089 182 L CA 0.402 55.289 54.840 0.078 0.000 0.864 182 L CB -0.455 41.653 42.059 0.082 0.000 1.067 182 L HN 0.431 nan 8.230 nan 0.000 0.477 183 G N 1.306 110.160 108.800 0.089 0.000 2.155 183 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 183 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 183 G C 0.446 175.376 174.900 0.050 0.000 0.983 183 G CA 0.578 45.711 45.100 0.055 0.000 0.676 183 G HN 0.424 nan 8.290 nan 0.000 0.528 184 T N -0.800 113.822 114.554 0.113 0.000 2.897 184 T HA 0.691 5.041 4.350 0.000 0.000 0.294 184 T C 0.197 174.896 174.700 -0.002 0.000 1.004 184 T CA -0.434 61.701 62.100 0.058 0.000 1.106 184 T CB 2.139 71.144 68.868 0.229 0.000 0.949 184 T HN 0.603 nan 8.240 nan 0.000 0.520 185 I N 2.202 122.618 120.570 -0.256 0.000 2.499 185 I HA 0.406 4.576 4.170 0.000 0.000 0.288 185 I C -1.301 174.566 176.117 -0.418 0.000 1.048 185 I CA -1.184 59.994 61.300 -0.203 0.000 1.062 185 I CB 1.779 39.713 38.000 -0.110 0.000 1.238 185 I HN 0.658 nan 8.210 nan 0.000 0.426 186 Y N 2.983 123.319 120.300 0.061 0.000 2.409 186 Y HA 0.629 5.179 4.550 0.000 0.000 0.343 186 Y C 0.343 176.280 175.900 0.062 0.000 0.973 186 Y CA -0.806 57.351 58.100 0.095 0.000 1.064 186 Y CB 2.449 41.000 38.460 0.152 0.000 1.207 186 Y HN 0.538 nan 8.280 nan 0.000 0.452 187 T N 1.693 116.370 114.554 0.204 0.000 2.900 187 T HA 0.827 5.177 4.350 0.000 0.000 0.295 187 T C -1.206 173.583 174.700 0.149 0.000 1.044 187 T CA -0.670 61.517 62.100 0.144 0.000 0.995 187 T CB 1.884 70.807 68.868 0.092 0.000 1.072 187 T HN 0.730 nan 8.240 nan 0.000 0.473 188 I N 1.103 121.755 120.570 0.137 0.000 2.775 188 I HA 0.733 4.903 4.170 0.000 0.000 0.295 188 I C -1.667 174.524 176.117 0.124 0.000 1.287 188 I CA -0.863 60.512 61.300 0.124 0.000 1.029 188 I CB 1.824 39.902 38.000 0.129 0.000 1.282 188 I HN 1.217 nan 8.210 nan 0.000 0.426 189 A N 4.440 127.321 122.820 0.102 0.000 2.587 189 A HA 0.843 5.163 4.320 0.000 0.000 0.293 189 A C -1.909 175.723 177.584 0.079 0.000 1.087 189 A CA -0.370 51.730 52.037 0.104 0.000 0.692 189 A CB 2.036 21.074 19.000 0.063 0.000 1.291 189 A HN 0.674 nan 8.150 nan 0.000 0.407 190 D N -0.477 119.976 120.400 0.089 0.000 2.671 190 D HA 0.445 5.085 4.640 0.000 0.000 0.273 190 D C -1.436 174.916 176.300 0.086 0.000 1.264 190 D CA -0.310 53.735 54.000 0.074 0.000 0.788 190 D CB 1.275 42.123 40.800 0.080 0.000 1.324 190 D HN 0.459 nan 8.370 nan 0.000 0.424 191 I N 1.426 122.036 120.570 0.067 0.000 2.315 191 I HA 0.427 4.597 4.170 0.000 0.000 0.291 191 I C -0.413 175.764 176.117 0.100 0.000 1.006 191 I CA -0.698 60.647 61.300 0.076 0.000 1.265 191 I CB 1.365 39.386 38.000 0.036 0.000 1.387 191 I HN 0.051 nan 8.210 nan 0.000 0.475 192 V N 4.951 124.966 119.914 0.168 0.000 2.686 192 V HA 0.265 4.385 4.120 0.000 0.000 0.306 192 V C -0.600 175.594 176.094 0.166 0.000 1.065 192 V CA -0.684 61.699 62.300 0.139 0.000 0.894 192 V CB 2.284 34.183 31.823 0.127 0.000 1.004 192 V HN 0.622 nan 8.190 nan 0.000 0.424 193 D N 3.955 124.397 120.400 0.070 0.000 2.485 193 D HA 0.361 5.001 4.640 0.000 0.000 0.221 193 D C 1.086 177.364 176.300 -0.037 0.000 1.112 193 D CA -0.211 53.813 54.000 0.041 0.000 0.911 193 D CB 1.272 42.064 40.800 -0.013 0.000 1.019 193 D HN 0.468 nan 8.370 nan 0.000 0.516 194 L N 2.941 124.137 121.223 -0.044 0.000 2.013 194 L HA -0.202 4.138 4.340 0.000 0.000 0.212 194 L C 2.489 179.232 176.870 -0.212 0.000 1.073 194 L CA 1.144 55.929 54.840 -0.091 0.000 0.753 194 L CB -0.349 41.673 42.059 -0.061 0.000 0.890 194 L HN 0.349 nan 8.230 nan 0.000 0.432 195 K N -0.070 120.075 120.400 -0.426 0.000 2.160 195 K HA -0.269 4.051 4.320 0.000 0.000 0.206 195 K C 2.134 178.344 176.600 -0.650 0.000 1.047 195 K CA 1.562 57.240 56.287 -1.015 0.000 0.930 195 K CB 0.070 32.025 32.500 -0.908 0.000 0.720 195 K HN 0.134 nan 8.250 nan 0.000 0.450 196 Q N -0.439 119.174 119.800 -0.311 0.000 2.424 196 Q HA -0.010 4.330 4.340 0.000 0.000 0.204 196 Q C 1.487 177.436 176.000 -0.084 0.000 0.933 196 Q CA 0.633 56.333 55.803 -0.172 0.000 0.929 196 Q CB 0.804 29.474 28.738 -0.114 0.000 1.037 196 Q HN 0.338 nan 8.270 nan 0.000 0.511 197 V N -3.890 115.986 119.914 -0.064 0.000 3.307 197 V HA 0.373 4.493 4.120 0.000 0.000 0.244 197 V C 0.627 176.759 176.094 0.062 0.000 1.196 197 V CA 0.004 62.300 62.300 -0.008 0.000 1.132 197 V CB 0.082 31.892 31.823 -0.021 0.000 0.875 197 V HN -0.001 nan 8.190 nan 0.000 0.468 198 L N 1.920 123.207 121.223 0.106 0.000 2.322 198 L HA 0.622 4.962 4.340 0.000 0.000 0.269 198 L C -2.409 174.720 176.870 0.431 0.000 1.012 198 L CA -2.097 52.875 54.840 0.220 0.000 0.815 198 L CB 2.230 44.415 42.059 0.209 0.000 1.295 198 L HN 0.010 nan 8.230 nan 0.000 0.438 199 P HA 0.129 nan 4.420 nan 0.000 0.277 199 P C -0.248 177.165 177.300 0.188 0.000 1.271 199 P CA -0.357 62.920 63.100 0.296 0.000 0.795 199 P CB 0.863 32.633 31.700 0.116 0.000 1.101 200 E N -0.728 119.265 120.200 -0.346 0.000 2.153 200 E HA -0.060 4.290 4.350 0.000 0.000 0.194 200 E C 0.552 177.008 176.600 -0.240 0.000 0.988 200 E CA 1.091 57.050 56.400 -0.735 0.000 0.811 200 E CB -0.065 29.127 29.700 -0.847 0.000 0.746 200 E HN 0.256 nan 8.360 nan 0.000 0.466 201 S N 0.074 115.701 115.700 -0.121 0.000 2.472 201 S HA 0.445 4.915 4.470 0.000 0.000 0.303 201 S C -0.570 174.024 174.600 -0.010 0.000 1.099 201 S CA -0.817 57.353 58.200 -0.050 0.000 1.077 201 S CB 1.400 64.563 63.200 -0.061 0.000 1.031 201 S HN 0.136 nan 8.310 nan 0.000 0.487 202 V N 2.057 121.970 119.914 -0.002 0.000 3.182 202 V HA 0.694 4.814 4.120 0.000 0.000 0.308 202 V C -0.922 175.139 176.094 -0.055 0.000 1.240 202 V CA -1.175 61.116 62.300 -0.016 0.000 1.063 202 V CB 1.725 33.551 31.823 0.005 0.000 1.076 202 V HN 0.808 nan 8.190 nan 0.000 0.446 203 N N -0.443 118.197 118.700 -0.101 0.000 2.370 203 N HA 0.787 5.527 4.740 0.000 0.000 0.303 203 N C -1.074 174.253 175.510 -0.304 0.000 1.103 203 N CA -0.708 52.253 53.050 -0.149 0.000 0.848 203 N CB 2.413 40.814 38.487 -0.142 0.000 1.235 203 N HN 0.910 nan 8.380 nan 0.000 0.496 204 V N -1.297 118.440 119.914 -0.295 0.000 2.769 204 V HA 1.047 5.167 4.120 0.000 0.000 0.312 204 V C 0.313 176.143 176.094 -0.440 0.000 1.061 204 V CA -0.384 61.637 62.300 -0.466 0.000 0.931 204 V CB 1.037 32.716 31.823 -0.241 0.000 1.010 204 V HN 0.842 nan 8.190 nan 0.000 0.433 205 G N 1.991 110.190 108.800 -1.001 0.000 2.348 205 G HA2 0.588 4.548 3.960 0.000 0.000 0.296 205 G HA3 0.588 4.548 3.960 0.000 0.000 0.296 205 G C -1.947 172.243 174.900 -1.182 0.000 1.258 205 G CA -0.695 43.862 45.100 -0.905 0.000 0.868 205 G HN 0.738 nan 8.290 nan 0.000 0.488 206 F N -0.120 119.641 119.950 -0.315 0.000 2.598 206 F HA 0.878 5.405 4.527 0.000 0.000 0.327 206 F C 0.545 176.378 175.800 0.055 0.000 1.057 206 F CA -0.793 57.114 58.000 -0.156 0.000 0.957 206 F CB 2.612 41.399 39.000 -0.356 0.000 1.278 206 F HN 0.570 nan 8.300 nan 0.000 0.484 207 S N 0.546 116.360 115.700 0.191 0.000 2.535 207 S HA 0.880 5.351 4.470 0.000 0.000 0.272 207 S C -1.529 173.049 174.600 -0.037 0.000 1.149 207 S CA -0.242 57.979 58.200 0.036 0.000 0.888 207 S CB 1.304 64.433 63.200 -0.118 0.000 1.110 207 S HN 1.151 nan 8.310 nan 0.000 0.463 208 A N 2.001 124.774 122.820 -0.078 0.000 2.593 208 A HA 1.051 5.371 4.320 0.000 0.000 0.290 208 A C -0.925 176.566 177.584 -0.155 0.000 1.126 208 A CA -0.231 51.678 52.037 -0.213 0.000 0.695 208 A CB 1.234 19.964 19.000 -0.449 0.000 1.290 208 A HN 1.930 nan 8.150 nan 0.000 0.414 209 A N -0.275 122.417 122.820 -0.213 0.000 2.604 209 A HA 0.867 5.187 4.320 0.000 0.000 0.295 209 A C -0.224 177.377 177.584 0.028 0.000 1.067 209 A CA 0.213 52.215 52.037 -0.059 0.000 0.683 209 A CB 0.869 19.854 19.000 -0.026 0.000 1.281 209 A HN 2.119 nan 8.150 nan 0.000 0.407 210 T N -0.981 113.629 114.554 0.094 0.000 2.919 210 T HA 0.735 5.085 4.350 0.000 0.000 0.282 210 T C 0.834 175.573 174.700 0.065 0.000 1.020 210 T CA -0.110 62.094 62.100 0.174 0.000 0.994 210 T CB 0.887 69.895 68.868 0.234 0.000 1.180 210 T HN 1.968 nan 8.240 nan 0.000 0.566 211 G N 0.249 109.111 108.800 0.103 0.000 2.257 211 G HA2 0.231 4.191 3.960 0.000 0.000 0.235 211 G HA3 0.231 4.191 3.960 0.000 0.000 0.235 211 G C -0.349 174.527 174.900 -0.039 0.000 1.225 211 G CA -0.083 45.035 45.100 0.031 0.000 0.878 211 G HN 0.939 nan 8.290 nan 0.000 0.505 212 D N 2.034 122.348 120.400 -0.144 0.000 2.255 212 D HA 0.332 4.972 4.640 0.000 0.000 0.249 212 D C -1.105 175.056 176.300 -0.231 0.000 1.078 212 D CA -1.653 52.223 54.000 -0.206 0.000 0.896 212 D CB 1.540 42.238 40.800 -0.171 0.000 1.194 212 D HN 0.053 nan 8.370 nan 0.000 0.429 213 P HA -0.179 nan 4.420 nan 0.000 0.217 213 P C 1.117 178.364 177.300 -0.087 0.000 1.148 213 P CA 1.152 63.952 63.100 -0.501 0.000 0.828 213 P CB 0.019 31.386 31.700 -0.555 0.000 0.783 214 S N -1.307 114.344 115.700 -0.080 0.000 2.465 214 S HA -0.098 4.372 4.470 0.000 0.000 0.241 214 S C 2.110 176.727 174.600 0.028 0.000 1.000 214 S CA 1.353 59.543 58.200 -0.016 0.000 0.964 214 S CB -1.675 61.509 63.200 -0.028 0.000 0.763 214 S HN 0.231 nan 8.310 nan 0.000 0.512 215 G N 0.956 109.783 108.800 0.044 0.000 2.712 215 G HA2 0.115 4.075 3.960 0.000 0.000 0.212 215 G HA3 0.115 4.075 3.960 0.000 0.000 0.212 215 G C 0.464 175.467 174.900 0.172 0.000 1.142 215 G CA -0.111 45.041 45.100 0.086 0.000 0.789 215 G HN 0.571 nan 8.290 nan 0.000 0.535 216 K N -0.658 119.895 120.400 0.254 0.000 3.071 216 K HA -0.151 4.170 4.320 0.000 0.000 0.265 216 K C -0.637 176.051 176.600 0.146 0.000 1.060 216 K CA 0.742 57.182 56.287 0.256 0.000 0.767 216 K CB -0.980 31.598 32.500 0.131 0.000 1.241 216 K HN 0.343 nan 8.250 nan 0.000 0.486 217 Q N 0.040 119.953 119.800 0.188 0.000 2.337 217 Q HA 0.216 4.556 4.340 0.000 0.000 0.260 217 Q C 0.300 176.166 176.000 -0.223 0.000 0.982 217 Q CA -0.325 55.454 55.803 -0.041 0.000 0.734 217 Q CB 1.499 30.271 28.738 0.058 0.000 1.272 217 Q HN 0.164 nan 8.270 nan 0.000 0.461 218 R N 0.717 120.775 120.500 -0.736 0.000 2.235 218 R HA -0.012 4.328 4.340 0.000 0.000 0.213 218 R C 0.953 176.976 176.300 -0.460 0.000 1.059 218 R CA 0.697 56.124 56.100 -1.121 0.000 0.997 218 R CB 0.353 29.908 30.300 -1.241 0.000 0.884 218 R HN 0.371 nan 8.270 nan 0.000 0.462 219 N N 0.906 119.421 118.700 -0.308 0.000 2.457 219 N HA -0.021 4.719 4.740 0.000 0.000 0.180 219 N C 0.124 175.710 175.510 0.127 0.000 1.050 219 N CA 0.557 53.520 53.050 -0.144 0.000 0.906 219 N CB 0.156 38.537 38.487 -0.176 0.000 0.968 219 N HN 0.105 nan 8.380 nan 0.000 0.445 220 A N 0.550 123.452 122.820 0.138 0.000 3.030 220 A HA 0.310 4.630 4.320 0.000 0.000 0.273 220 A C 0.508 178.250 177.584 0.262 0.000 1.841 220 A CA 0.288 52.481 52.037 0.260 0.000 1.479 220 A CB -0.595 18.570 19.000 0.275 0.000 1.048 220 A HN 0.096 nan 8.150 nan 0.000 0.612 221 T N 0.153 114.868 114.554 0.269 0.000 2.739 221 T HA 0.635 4.985 4.350 0.000 0.000 0.303 221 T C -1.493 173.301 174.700 0.157 0.000 1.389 221 T CA 0.063 62.311 62.100 0.246 0.000 1.001 221 T CB 1.297 70.337 68.868 0.286 0.000 1.436 221 T HN 0.937 nan 8.240 nan 0.000 0.500 222 E N -0.529 119.707 120.200 0.061 0.000 2.421 222 E HA 0.437 4.787 4.350 0.000 0.000 0.278 222 E C -1.331 175.121 176.600 -0.248 0.000 1.141 222 E CA -1.080 55.256 56.400 -0.107 0.000 0.880 222 E CB 0.378 30.002 29.700 -0.127 0.000 1.381 222 E HN 0.723 nan 8.360 nan 0.000 0.436 223 T N -1.431 112.954 114.554 -0.282 0.000 2.918 223 T HA 0.531 4.882 4.350 0.000 0.000 0.283 223 T C -0.420 173.982 174.700 -0.497 0.000 1.001 223 T CA -0.484 61.468 62.100 -0.247 0.000 1.041 223 T CB 0.650 69.458 68.868 -0.100 0.000 1.028 223 T HN 0.576 nan 8.240 nan 0.000 0.511 224 H N 0.038 119.120 119.070 0.020 0.000 2.490 224 H HA 0.347 4.903 4.556 0.000 0.000 0.230 224 H C -1.148 174.152 175.328 -0.046 0.000 1.417 224 H CA -0.830 55.208 56.048 -0.016 0.000 1.449 224 H CB 0.233 29.979 29.762 -0.026 0.000 1.649 224 H HN 0.558 nan 8.280 nan 0.000 0.519 225 D N 1.954 122.390 120.400 0.062 0.000 2.175 225 D HA 0.230 4.870 4.640 0.000 0.000 0.248 225 D C 0.248 176.562 176.300 0.022 0.000 1.047 225 D CA -0.429 53.585 54.000 0.023 0.000 0.883 225 D CB 1.995 42.822 40.800 0.045 0.000 1.180 225 D HN 0.285 nan 8.370 nan 0.000 0.438 226 I N 2.818 123.332 120.570 -0.094 0.000 2.339 226 I HA 0.068 4.238 4.170 0.000 0.000 0.290 226 I C 1.008 177.202 176.117 0.128 0.000 0.994 226 I CA -0.499 60.732 61.300 -0.116 0.000 1.191 226 I CB 1.659 39.328 38.000 -0.552 0.000 1.343 226 I HN 0.213 nan 8.210 nan 0.000 0.458 227 L N 3.967 125.318 121.223 0.213 0.000 2.249 227 L HA 0.135 4.475 4.340 0.000 0.000 0.207 227 L C 0.974 178.030 176.870 0.309 0.000 1.090 227 L CA 0.875 55.865 54.840 0.251 0.000 0.802 227 L CB -0.878 41.270 42.059 0.147 0.000 0.947 227 L HN 0.761 nan 8.230 nan 0.000 0.453 228 S N -2.893 113.017 115.700 0.351 0.000 2.588 228 S HA 0.554 5.024 4.470 0.000 0.000 0.269 228 S C -2.097 172.858 174.600 0.592 0.000 1.157 228 S CA -0.726 57.660 58.200 0.311 0.000 0.824 228 S CB 2.475 65.784 63.200 0.182 0.000 1.126 228 S HN 0.128 nan 8.310 nan 0.000 0.464 229 W N 1.937 123.466 121.300 0.382 0.000 3.775 229 W HA 0.619 5.279 4.660 0.000 0.000 0.315 229 W C -1.483 175.340 176.519 0.506 0.000 1.169 229 W CA -0.214 57.474 57.345 0.571 0.000 1.266 229 W CB 1.240 31.182 29.460 0.803 0.000 1.269 229 W HN 1.275 nan 8.180 nan 0.000 0.471 230 S N 5.359 121.308 115.700 0.415 0.000 2.536 230 S HA 0.896 5.366 4.470 0.000 0.000 0.298 230 S C -1.529 172.989 174.600 -0.137 0.000 1.083 230 S CA -0.549 57.656 58.200 0.009 0.000 0.995 230 S CB 2.431 65.644 63.200 0.022 0.000 1.058 230 S HN 0.692 nan 8.310 nan 0.000 0.488 231 F N 1.184 120.677 119.950 -0.762 0.000 2.601 231 F HA 0.749 5.276 4.527 0.000 0.000 0.309 231 F C -0.805 174.576 175.800 -0.698 0.000 1.089 231 F CA -0.158 57.354 58.000 -0.813 0.000 0.940 231 F CB 2.088 40.150 39.000 -1.564 0.000 1.273 231 F HN 0.827 nan 8.300 nan 0.000 0.450 232 S N 3.415 118.502 115.700 -1.021 0.000 2.566 232 S HA 0.870 5.340 4.470 0.000 0.000 0.273 232 S C -1.729 172.497 174.600 -0.625 0.000 1.157 232 S CA -0.092 57.761 58.200 -0.577 0.000 0.938 232 S CB 1.245 64.251 63.200 -0.324 0.000 1.087 232 S HN 1.267 nan 8.310 nan 0.000 0.474 233 A N 2.479 125.172 122.820 -0.210 0.000 2.449 233 A HA 0.855 5.175 4.320 0.000 0.000 0.302 233 A C -0.626 176.997 177.584 0.064 0.000 1.048 233 A CA -0.646 51.396 52.037 0.009 0.000 0.708 233 A CB 2.006 21.139 19.000 0.222 0.000 1.274 233 A HN 0.884 nan 8.150 nan 0.000 0.410 234 S N 2.228 117.984 115.700 0.094 0.000 2.664 234 S HA 0.478 4.948 4.470 0.000 0.000 0.262 234 S C -1.131 173.532 174.600 0.106 0.000 1.229 234 S CA -0.382 57.862 58.200 0.074 0.000 1.151 234 S CB -0.016 63.205 63.200 0.035 0.000 1.054 234 S HN 0.717 nan 8.310 nan 0.000 0.483 235 L N 7.246 128.536 121.223 0.111 0.000 2.255 235 L HA 0.538 4.878 4.340 0.000 0.000 0.289 235 L C -2.081 174.842 176.870 0.088 0.000 1.046 235 L CA -2.119 52.794 54.840 0.122 0.000 0.816 235 L CB 1.474 43.612 42.059 0.132 0.000 1.197 235 L HN 0.461 nan 8.230 nan 0.000 0.427 236 P HA 0.264 nan 4.420 nan 0.000 0.271 236 P C 0.010 177.348 177.300 0.062 0.000 1.380 236 P CA 0.457 63.594 63.100 0.060 0.000 0.992 236 P CB 0.576 32.307 31.700 0.052 0.000 1.230 237 G N 0.000 108.832 108.800 0.053 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.129 45.100 0.048 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925